Research workbench
Tankyrase-1 complexed with small molecule inhibitor 4-chloro-5-cyano- N-{2-[4-(4-FLUOROBENZOYL)PIPERIDIN-1-YL]ETHYL}-2-methoxybenzamide
Analyse Tankyrase-1 complexed with small molecule inhibitor 4-chloro-5-cyano… in the GL1X research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides, crosslinks and neighbours on the 3D structure.
- PDB
- 4LI7
- Type
- protein
- Length
- 408 residues
- Chains
- 2
- Method
- x-ray diffraction
- Collection
- MolNFT v1 / PDB
- Contract
- 0xDE3723766Bc32dcACD03C17BaA400A7B36837Eba
- Owner
- 0x3396CDB397284571d12822B4ae1189a8E22AAAAA
- Molecule
- Tankyrase-1
- EC
- 2.4.2.30
- UniProt
- O95271
- Ligands
- 1XP, NA, SO4
- Pockets
- 3 · best druggability 0.70
Structure
x-ray diffraction · 2 distinct chains · 24% helix, 28% strand (DSSP).
| Chain | Molecule | Type | Residues | Secondary structure | UniProt |
|---|---|---|---|---|---|
| A | Tankyrase-1 (EC 2.4.2.30) | protein | 201 | 24% helix, 28% strand | O95271 |
| B | Tankyrase-1 (EC 2.4.2.30) | protein | 207 | 24% helix, 28% strand | O95271 |
Ligands and binding sites
- 1XP · 4-chloro-5-cyano-N-{2-[4-(4-fluorobenzoyl)piperidin-1-yl]ethyl}-2-methoxybenzamide · ligand · 2 copies · chains A, B
- NA · Sodium ion · metal · 2 copies · chains A, B
- SO4 · Sulfate ion · ion · 5 copies · chains A, B
Binding sites are the residues within 4.5 Å of a ligand's heavy atoms.
Pockets
3 pockets found on a 1 Å grid, 2 with a druggability of 0.5 or more.
| Volume (ų) | Druggability | Buriedness | Lining residues | Inside | |
|---|---|---|---|---|---|
| 1 | 399 | 0.70 | 0.82 | 49 | NA, 1XP |
| 2 | 424 | 0.69 | 0.81 | 57 | SO4, NA, 1XP |
| 3 | 74 | 0.36 | 0.77 | 18 | SO4 |
Interfaces
1 interface between chains.
- A–B · 958 Ų buried · 22 hydrogen bonds · protein-protein
Compared structures
- 4LI7 · TANKYRASE-1 complexed with small molecule inhibitor… · the same entry in another collection · chain A against A, TM-score 1.00
Analyse
- Open in the research workbench: secondary structure, accessibility, pockets, interfaces, conservation, variants, modifications, peptides and crosslinks on the 3D structure
- Every structure of UniProt O95271
- Elsewhere: RCSB PDB 4LI7 · PDBe 4LI7 · UniProt O95271
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